diethyl (3aR)-6-(methoxymethyl)-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate

C16H22O6 — CID 135068520

IUPACdiethyl (3aR)-6-(methoxymethyl)-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC2=C(COC)C(=O)C[C@H]2C1
InChIInChI=1S/C16H22O6/c1-4-21-14(18)16(15(19)22-5-2)7-10-6-13(17)12(9-20-3)11(10)8-16/h10H,4-9H2,1-3H3/t10-/m0/s1
InChIKeyCCSDTUIYOJWIDD-JTQLQIEISA-N
MW310.35 g/mol
LogP1.42
Rot. Bonds6

About diethyl (3aR)-6-(methoxymethyl)-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate

diethyl (3aR)-6-(methoxymethyl)-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate (PubChem CID 135068520) has the molecular formula C16H22O6 and a molecular weight of 310.35 g/mol. Its IUPAC name is diethyl (3aR)-6-(methoxymethyl)-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate.

Molecular Properties

Compound Namediethyl (3aR)-6-(methoxymethyl)-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
PubChem CID135068520
Molecular FormulaC16H22O6
Molecular Weight310.35 g/mol
Exact Mass310.14
IUPAC Namediethyl (3aR)-6-(methoxymethyl)-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC2=C(COC)C(=O)C[C@H]2C1
InChIInChI=1S/C16H22O6/c1-4-21-14(18)16(15(19)22-5-2)7-10-6-13(17)12(9-20-3)11(10)8-16/h10H,4-9H2,1-3H3/t10-/m0/s1
InChIKeyCCSDTUIYOJWIDD-JTQLQIEISA-N
XLogP1.42
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl (3aR)-6-(methoxymethyl)-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate?
The IUPAC name of diethyl (3aR)-6-(methoxymethyl)-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate (CID 135068520) is diethyl (3aR)-6-(methoxymethyl)-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate.
What is the SMILES notation for diethyl (3aR)-6-(methoxymethyl)-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate?
The canonical SMILES for diethyl (3aR)-6-(methoxymethyl)-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate is CCOC(=O)C1(C(=O)OCC)CC2=C(COC)C(=O)C[C@H]2C1.
What is the InChIKey of diethyl (3aR)-6-(methoxymethyl)-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate?
The InChIKey is CCSDTUIYOJWIDD-JTQLQIEISA-N. The full InChI is InChI=1S/C16H22O6/c1-4-21-14(18)16(15(19)22-5-2)7-10-6-13(17)12(9-20-3)11(10)8-16/h10H,4-9H2,1-3H3/t10-/m0/s1.
What are the key properties of diethyl (3aR)-6-(methoxymethyl)-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate?
diethyl (3aR)-6-(methoxymethyl)-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate has a molecular weight of 310.35 g/mol, XLogP of 1.42, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (3aR)-6-(methoxymethyl)-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate is sourced from PubChem (CID 135068520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).